5-amino-2,3-dimethoxybenzoic acid

C9H11NO4 — CID 15080676

IUPAC5-amino-2,3-dimethoxybenzoic acid
SMILESCOc1cc(N)cc(C(=O)O)c1OC
InChIInChI=1S/C9H11NO4/c1-13-7-4-5(10)3-6(9(11)12)8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)
InChIKeyOTPAKSUZQLTXRB-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.98
Rot. Bonds3

About 5-amino-2,3-dimethoxybenzoic acid

5-amino-2,3-dimethoxybenzoic acid (PubChem CID 15080676) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-amino-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-amino-2,3-dimethoxybenzoic acid
PubChem CID15080676
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name5-amino-2,3-dimethoxybenzoic acid
SMILESCOc1cc(N)cc(C(=O)O)c1OC
InChIInChI=1S/C9H11NO4/c1-13-7-4-5(10)3-6(9(11)12)8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)
InChIKeyOTPAKSUZQLTXRB-UHFFFAOYSA-N
XLogP0.98
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dimethoxybenzoic acid?
The IUPAC name of 5-amino-2,3-dimethoxybenzoic acid (CID 15080676) is 5-amino-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 5-amino-2,3-dimethoxybenzoic acid?
The canonical SMILES for 5-amino-2,3-dimethoxybenzoic acid is COc1cc(N)cc(C(=O)O)c1OC.
What is the InChIKey of 5-amino-2,3-dimethoxybenzoic acid?
The InChIKey is OTPAKSUZQLTXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-7-4-5(10)3-6(9(11)12)8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12).
What are the key properties of 5-amino-2,3-dimethoxybenzoic acid?
5-amino-2,3-dimethoxybenzoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 15080676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).